4-hydroxy-2-(4-methylphenyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 845058
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(c(C(=O)N[C@@H]2CNCCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-10-14(17(23)21-15)16(22)20-13-3-2-8-18-9-13/h4-7,10,13,18H,2-3,8-9H2,1H3,(H,20,22)(H,19,21,23)/t13-/m0/s1
• InChIKey: KITQEQLAZCVFGP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(4-methylphenyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(4-methylphenyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(4-methylphenyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.818201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3446005
• LogD (pH = 7.4): 0.83829296
• Log P: 2.754327
• Molar Refractivity: 99.3797 cm^3
• Polarizability: 34.027313 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -3.19
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3